Two-Dimensional C4N Global Minima: Unique Structural Topologies and Nanoelectronic Properties

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• 作者：Chunying Pu ; Dawei Zhou ; Yafei Li ; Hanyu LiuZhongfang Chen ; Yanchao WangYanming Ma
• 刊名：Journal of Physical Chemistry C
• 出版年：2017
• 出版时间：February 9, 2017
• 年：2017
• 卷：121
• 期：5
• 页码：2669-2674
• 全文大小：503K
• ISSN：1932-7455

文摘

Atomically thin 2D materials have drawn great attention due to their many potential applications. We herein report two novel structures of 2D C₄N identified by first-principles calculations in combination with a swarm structure search. These two structures (with symmetry of Pm and P2/m) are almost degenerate in energy (with only 4 meV/atom difference) and exhibit quite similar structural topologies, both consisting of alternative arrays of C–N hexagon and arrays of C–N pentagon–octagon–pentagon. The Pm structure is semiconducting with a direct band gap of 90 meV at HSE. In contrast, the P2/m structure is a zero-band-gap semimetal and possesses the distorted Dirac cone, showing the direction-dependent Fermi velocity and electronic properties. Thus the predicted C₄N monolayers are promising for applications in nanoelectronics.